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How can computational chemistry be used for molecular docking studies to identify potential drug candidates that bind to a target receptor with high affinity and specificity?
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How can computational chemistry and molecular modeling methods be used to predict the properties of a new drug molecule, such as its solubility, stability, and effectiveness in treating a specific disease? Specifically, how do molecular optimization techniques like ligand docking and quantum chemical calculations aid in the design and development of safe and efficacious drugs?
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Physical Chemistry
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How can computational chemistry and molecular modeling be used to predict the potential energy surface for a chemical reaction and determine the corresponding reaction mechanism?
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Physical Chemistry
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